ergo
polydegree.h
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/* Ergo, version 3.8, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
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* and Anastasia Kruchinina.
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*
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* This program is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*
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* Primary academic reference:
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* Ergo: An open-source program for linear-scaling electronic structure
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* calculations,
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* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
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* Kruchinina,
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* SoftwareX 7, 107 (2018),
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* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
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*
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* For further information about Ergo, see <http://www.ergoscf.org>.
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*/
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#ifndef POLYDEGREE_HEADER
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#define POLYDEGREE_HEADER
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#include "
config.h
"
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/* Here we specify which kinds of basis functions are allowed.
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0: s
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1: s, p
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2: s, p, d
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3: s, p, d, f
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4: s, p, d, f, g
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etc.
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*/
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#define BASIS_FUNC_POLY_MAX_DEGREE 5
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#endif
config.h
source
utilities_basic
polydegree.h
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